(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

C22H17BrN2O3S — CID 135844486

About (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135844486) has the molecular formula C22H17BrN2O3S and a molecular weight of 469.36 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135844486
• Molecular Formula: C22H17BrN2O3S
• Molecular Weight: 469.36 g/mol
• Exact Mass: 468.01
• IUPAC Name: (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)cc1
• InChI: InChI=1S/C22H17BrN2O3S/c1-2-27-17-9-7-16(8-10-17)24-22-25-21(26)20(29-22)13-18-11-12-19(28-18)14-3-5-15(23)6-4-14/h3-13H,2H2,1H3,(H,24,25,26)/b20-13+
• InChIKey: QOZVNWOVCZZPRD-DEDYPNTBSA-N
• XLogP: 6.00
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.36
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135844486) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(Br)cc4)o3)S2)cc1.

What is the InChIKey of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is QOZVNWOVCZZPRD-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H17BrN2O3S/c1-2-27-17-9-7-16(8-10-17)24-22-25-21(26)20(29-22)13-18-11-12-19(28-18)14-3-5-15(23)6-4-14/h3-13H,2H2,1H3,(H,24,25,26)/b20-13+.

What are the key properties of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 469.36 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135844486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).